New insights into the mechanism governing the elasticity of calcium silicate hydrate gels exposed to high temperature: A molecular dynamics study
Abstract
When exposed to fire, the integrity of cement-based materials is governed by thermally-induced changes in the mechanical properties of their binding phase, i.e., the calcium–silicate–hydrate (C–S–H) gel. However, the effect of temperature on the structure, density, and mechanical properties of C–S–H remains only partially known. Here, based on reactive molecular dynamics simulations, we reveal the nature of thermally-induced damage in C–S–H gels. In general, we show that, at the atomic scale, exposure to high temperature results in partial dehydration, volumetric shrinkage, disordering, and stiffening in the C–S–H grains. However, here we show that the thermal response of C–S–H strongly depends on its chemical composition, wherein C–S–H systems associated with lower Ca/Si molar ratios are able to undergo higher temperatures before amorphization. Based on these results, we demonstrate that the stiffness of C–S–H gels (i.e., including porosity—as probed by nanoindentation) is governed by a competition between the stiffening of the grains and the decrease in packing density—wherein the latter eventually become predominant.
- Authors:
-
- Shijiazhuang Tiedao Univ., Shijiazhuang (China). Structural Health Monitoring and Control Key Lab. of Hebei Province; Shijiazhuang Tiedao Univ., Shijiazhuang (China). State Key Lab. of Mechanical Behavior and System Safety of Traffic Engineering Structures; Univ. of California, Los Angeles, CA (United States). Dept. of Civil and Environmental Engineering; Tongji Univ., Shanghai (China). College of Civil Engineering
- Univ. of California, Los Angeles, CA (United States). Dept. of Civil and Environmental Engineering
- Univ. of California, Los Angeles, CA (United States). Dept. of Civil and Environmental Engineering; Tongji Univ., Shanghai (China). College of Civil Engineering
- Publication Date:
- Research Org.:
- Univ. of California, Los Angeles, CA (United States)
- Sponsoring Org.:
- USDOE Office of Nuclear Energy (NE); National Natural Science Foundation of China (NSFC); China Scholarship Council; National Science Foundation (NSF)
- OSTI Identifier:
- 1848093
- Alternate Identifier(s):
- OSTI ID: 1809392
- Grant/Contract Number:
- NE0008769; NE18-15020; 51578410; 1652066; 1922167
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Cement and Concrete Research
- Additional Journal Information:
- Journal Volume: 141; Journal Issue: C; Journal ID: ISSN 0008-8846
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Construction & building technology; Materials acience; Calcium–silicate–hydrate; High-temperature effects; Thermal damage; Stiffness; Molecular dynamics
Citation Formats
Zhang, Yao, Zhou, Qi, Ju, J. Woody, and Bauchy, Mathieu. New insights into the mechanism governing the elasticity of calcium silicate hydrate gels exposed to high temperature: A molecular dynamics study. United States: N. p., 2020.
Web. doi:10.1016/j.cemconres.2020.106333.
Zhang, Yao, Zhou, Qi, Ju, J. Woody, & Bauchy, Mathieu. New insights into the mechanism governing the elasticity of calcium silicate hydrate gels exposed to high temperature: A molecular dynamics study. United States. https://doi.org/10.1016/j.cemconres.2020.106333
Zhang, Yao, Zhou, Qi, Ju, J. Woody, and Bauchy, Mathieu. Thu .
"New insights into the mechanism governing the elasticity of calcium silicate hydrate gels exposed to high temperature: A molecular dynamics study". United States. https://doi.org/10.1016/j.cemconres.2020.106333. https://www.osti.gov/servlets/purl/1848093.
@article{osti_1848093,
title = {New insights into the mechanism governing the elasticity of calcium silicate hydrate gels exposed to high temperature: A molecular dynamics study},
author = {Zhang, Yao and Zhou, Qi and Ju, J. Woody and Bauchy, Mathieu},
abstractNote = {When exposed to fire, the integrity of cement-based materials is governed by thermally-induced changes in the mechanical properties of their binding phase, i.e., the calcium–silicate–hydrate (C–S–H) gel. However, the effect of temperature on the structure, density, and mechanical properties of C–S–H remains only partially known. Here, based on reactive molecular dynamics simulations, we reveal the nature of thermally-induced damage in C–S–H gels. In general, we show that, at the atomic scale, exposure to high temperature results in partial dehydration, volumetric shrinkage, disordering, and stiffening in the C–S–H grains. However, here we show that the thermal response of C–S–H strongly depends on its chemical composition, wherein C–S–H systems associated with lower Ca/Si molar ratios are able to undergo higher temperatures before amorphization. Based on these results, we demonstrate that the stiffness of C–S–H gels (i.e., including porosity—as probed by nanoindentation) is governed by a competition between the stiffening of the grains and the decrease in packing density—wherein the latter eventually become predominant.},
doi = {10.1016/j.cemconres.2020.106333},
journal = {Cement and Concrete Research},
number = C,
volume = 141,
place = {United States},
year = {Thu Dec 24 00:00:00 EST 2020},
month = {Thu Dec 24 00:00:00 EST 2020}
}
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